CID 86576320

[(1s)-1-benzyl-2-oxo-2-[[3-phenyl-2-(trimethyl[?]yl)propyl]amino]ethyl]ammonium chloride

Structural Information

Molecular Formula
C28H37BN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC=CC=C4)CNC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C28H37BN2O3/c1-27(2)21-16-24(27)28(3)25(17-21)33-29(34-28)22(14-19-10-6-4-7-11-19)18-31-26(32)23(30)15-20-12-8-5-9-13-20/h4-13,21-25H,14-18,30H2,1-3H3,(H,31,32)/t21-,22?,23+,24-,25+,28-/m1/s1
InChIKey
ZQNMDIBESHBMES-YLSULZBFSA-N
Compound name
(2S)-2-amino-3-phenyl-N-[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.28973 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.29701 222.2
[M+Na]+ 483.27895 220.9
[M-H]- 459.28245 228.0
[M+NH4]+ 478.32355 229.6
[M+K]+ 499.25289 222.4
[M+H-H2O]+ 443.28699 208.1
[M+HCOO]- 505.28793 228.3
[M+CH3COO]- 519.30358 226.5
[M+Na-2H]- 481.26440 221.9
[M]+ 460.28918 232.0
[M]- 460.29028 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.